ergo
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Provides a way to map atom labels to their charges. The main procedure provided by this file is get_charge_int_from_atom_label(). More...
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <string>
#include "atom_labels.h"
Macros | |
#define | kMaxNoOfAtomTypes 200 |
Functions | |
static void | setupLabelList (std::string labelList[]) |
int | get_charge_int_from_atom_label (const char *atomLabel) |
int | get_atom_label_from_charge_int (int charge, char *atomLabelString, size_t bufferSize) |
Provides a way to map atom labels to their charges. The main procedure provided by this file is get_charge_int_from_atom_label().
#define kMaxNoOfAtomTypes 200 |
int get_atom_label_from_charge_int | ( | int | charge, |
char * | atomLabelString, | ||
size_t | bufferSize | ||
) |
References charge, kMaxNoOfAtomTypes, and setupLabelList().
Referenced by SCF_restricted::create_gabedit_file(), and SCF_unrestricted::create_gabedit_file().
int get_charge_int_from_atom_label | ( | const char * | atomLabel | ) |
References kMaxNoOfAtomTypes, and setupLabelList().
Referenced by es_add_atom(), and readMoleculeFileInXyzFormat().
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static |
References kMaxNoOfAtomTypes.
Referenced by get_atom_label_from_charge_int(), and get_charge_int_from_atom_label().